4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid

C22H24N2O4 — CID 3710

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid
SMILESCc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKeySTENXUCYNKOBHJ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.27
Rot. Bonds9

About 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid

4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid (PubChem CID 3710) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid
PubChem CID3710
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid
SMILESCc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKeySTENXUCYNKOBHJ-UHFFFAOYSA-N
XLogP3.27
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 3715
Varespladib
CID 155815
Bazedoxifene Acetate
CID 154256
Varespladib Methyl
CID 9886917
5-Methoxyindoleacetic acid
CID 18986
Zindoxifene
CID 65645
(3-(1-Benzyl-3-Carbamoylmethyl-2-Methyl-1h-Indol-5-Yloxy)-Propyl-)-Phosphonic Acid
CID 3711
Benanserin Hydrochloride
CID 10670
1-(4-Chlorobenzyl)-5-methoxy-2-methylindole-3-acetic acid
CID 4059895
5-Methoxy-2-methylindole-3-acetic acid
CID 76151
Iodoindomethacin
CID 447835
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-n-[(1R)-1-(hydroxymethyl)propyl]acetamide
CID 16741227

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid (CID 3710) is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid is Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid?
The InChIKey is STENXUCYNKOBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15-18(13-21(23)25)19-12-17(28-11-5-8-22(26)27)9-10-20(19)24(15)14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid?
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid has a molecular weight of 380.44 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylindol-5-yl]oxybutanoic acid is sourced from PubChem (CID 3710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).